MMsINC Database Search


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MMsINC code: MMs03422674

Type: Ionized
Formula: C₂₀H₃₂N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)C\C=C/c1ccccc1)C1CCC(CC1)C

InChI:

InChI=1/C20H30N2/c1-18-9-11-20(12-10-18)22-16-14-21(15-17-22)13-5-8-19-6-3-2-4-7-19/h2-8,18,20H,9-17H2,1H3/p+2/b8-5-/t18-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7531 kcal/mol

Physical Properties
Molecular Weight: 300.49 g/mol	logS: -3.74646	SlogP: 1.0619	Reactive groups: 0

Topological Properties
Globularity: 0.137327	Sterimol/B1: 3.79034	Sterimol/B2: 3.96059	Sterimol/B3: 3.99329
Sterimol/B4: 6.25744	Sterimol/L: 15.0024

Surface and Volume Properties
Accessible surface: 567.243	Positive charged surface: 454.591	Negative charged surface: 112.652	Volume: 345.125
Hydrophobic surface: 509.515	Hydrophilic surface: 57.728

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03422673
PUBCHEM-ZINC05863002